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Molecule
Hydroxyurea
CAS: 127-07-1 · CH4N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 127-07-1
- Molecular Formula
- CH4N2O2
- Molecular Mass
- 76.06 g/mol
Identifiers
CAS Registry Number
127-07-1
SMILES
N=C(O)NO
InChI Key
VSNHCAURESNICA-UHFFFAOYSA-N
InChI
InChI=1S/CH4N2O2/c2-1(4)3-5/h5H,(H3,2,3,4)
Names and Synonyms
- Hydroxyurea Synonym
- Urea, N-hydroxy- Synonym
- Urea, hydroxy- Synonym
- N-Hydroxyurea Synonym
- SQ 1089 Synonym
- NSC 32065 Synonym
- Carbamohydroxamic acid Synonym
- HU Synonym
- Hydrea Synonym
- Hydroxycarbamide Synonym
- Hydroxylurea Synonym
- Hydroxyurea Synonym
- Hydroxylamine, N-(aminocarbonyl)- Synonym
- Carbamoyl oxime Synonym
- Carbamohydroximic acid Synonym
- Hydroxycarbamine Synonym
- Litaler Synonym
- Oxyurea Synonym
- Hidrix Synonym
- Hydreia Synonym
- Hydura Synonym
- Litalir Synonym
- Onco-Carbide Synonym
- Biosupressin Synonym
- NCI C04831 Synonym
- N-Carbamoylhydroxylamine Synonym
- Hydurea Synonym
- SK 22591 Synonym
- Oxyrea Synonym
- Droxia Synonym
- Cytodrox Synonym
- Siklos Synonym
- Mylocel Synonym
- 1-Hydroxyurea Synonym
- Xromi Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 76.06 g/mol | CAS Common Chemistry |
| 76.05499999999999 g/mol | RDKit | |
| 76.055 g/mol | RDKit | |
| Canonical SMILES | O=C(N)NO | CAS Common Chemistry |
| InChI | InChI=1S/CH4N2O2/c2-1(4)3-5/h5H,(H3,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=VSNHCAURESNICA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 141 °C | CAS Common Chemistry |
| Name | Hydroxyurea | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 76.34 Ų | RDKit |
| LogP | -0.54203 | RDKit |
| -0.542 | RDKit | |
| Molar Refractivity | 15.2777 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 76.027277368 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 76.06 g/mol. Edit any field — others recompute live.
